[(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine

C21H25FN4 — CID 120759715

IUPAC[(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCCn1c(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)nc2cc(F)ccc21
InChIInChI=1S/C21H25FN4/c1-2-26-20-9-8-17(22)10-19(20)24-21(26)14-25-12-16(11-23)18(13-25)15-6-4-3-5-7-15/h3-10,16,18H,2,11-14,23H2,1H3/t16-,18+/m1/s1
InChIKeyCXKBSIPOACMVQB-AEFFLSMTSA-N
MW352.46 g/mol
LogP3.37
Rot. Bonds5

About [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120759715) has the molecular formula C21H25FN4 and a molecular weight of 352.46 g/mol. Its IUPAC name is [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120759715
Molecular FormulaC21H25FN4
Molecular Weight352.46 g/mol
Exact Mass352.21
IUPAC Name[(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCCn1c(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)nc2cc(F)ccc21
InChIInChI=1S/C21H25FN4/c1-2-26-20-9-8-17(22)10-19(20)24-21(26)14-25-12-16(11-23)18(13-25)15-6-4-3-5-7-15/h3-10,16,18H,2,11-14,23H2,1H3/t16-,18+/m1/s1
InChIKeyCXKBSIPOACMVQB-AEFFLSMTSA-N
XLogP3.37
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760438
[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120769564
(3R,4S)-1-[(1-ethylbenzimidazol-2-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 166253499
1-ethyl-5-fluoro-2-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzimidazole
CID 95781193
[(3R,4R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120759423
(1-ethyl-5-fluorobenzimidazol-2-yl)methanol
CID 63756217
2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride
CID 119907069
[(3R,4R)-1-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760108
[4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 52879137
[(3R,4R)-1-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759267
[(3R,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769405
1-ethyl-5-fluoro-2-[(2-phenylimidazol-1-yl)methyl]benzimidazole
CID 91256666

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120759715) is [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine is CCn1c(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)nc2cc(F)ccc21.
What is the InChIKey of [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is CXKBSIPOACMVQB-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H25FN4/c1-2-26-20-9-8-17(22)10-19(20)24-21(26)14-25-12-16(11-23)18(13-25)15-6-4-3-5-7-15/h3-10,16,18H,2,11-14,23H2,1H3/t16-,18+/m1/s1.
What are the key properties of [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 352.46 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120759715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).